6-chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

• ChemBase ID: 195681
• Molecular Formular: C24H24ClNO6
• Molecular Mass: 457.90346
• Monoisotopic Mass: 457.12921517
• SMILES: c1(c2c(oc(=O)c1C)cc(OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)c(c2)Cl)C
• Canonical SMILES: CC([C@@H](C(=O)Oc1cc2oc(=O)c(c(c2cc1Cl)C)C)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C24H24ClNO6/c1-13(2)21(26-24(29)30-12-16-8-6-5-7-9-16)23(28)32-20-11-19-17(10-18(20)25)14(3)15(4)22(27)31-19/h5-11,13,21H,12H2,1-4H3,(H,26,29)/t21-/m0/s1
• InChIKey: UICASYICMPVLQM-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate
• IUPAC Traditional name: 6-chloro-3,4-dimethyl-2-oxochromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

Database IDs

• PubChem SID: 164251591
• PubChem CID: 1799139

CALCULATED PROPERTIES

• Acid pKa: 12.302293
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.384351
• LogD (pH = 7.4): 5.384346
• Log P: 5.384351
• Molar Refractivity: 118.6541 cm^3
• Polarizability: 46.439857 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds